- InChI
- InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m1/s1
- InChI Key
- FMCGSUUBYTWNDP-MWLCHTKSSA-N
- Formula
- C11H17NO
- SMILES
- C[C@H]([C@@H](O)c1ccccc1)N(C)C
- Molecular Weight1
- 179.26
- Other Names
-
- (+)-N-methylephedrine
- Benzenemethanol, «alpha»-[1-(dimethylamino)ethyl]-, [S-(R*,S*)]-
- L-(+)-erythro-N-methylephedrine
- d-N-methylephedrine
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5483 | Relay (1.0) Calculated Property | |
| ΔfG° | 123.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -124.75 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.35 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.41 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.48 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.670 | Crippen Calculated Property | |
| McVol | 157.940 | ml/mol | McGowan Calculated Property |
| Pc | 2963.34 | kPa | Joback Calculated Property |
| Tboil | 515.48 | K | Relay (1.0) Calculated Property |
| Tc | 740.59 | K | Relay (1.0) Calculated Property |
| Tfus | 360.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.582 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [208.96; 526.08] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -4.97800e+01 | |||
| Coefficient B | 1.13966e+00 | |||
| Coefficient C | -7.55200e-04 | |||
| Coefficient D | 1.91400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 208.96 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 267.36 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 318.56 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 363.16 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 401.77 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 434.99 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 463.42 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 487.68 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 508.36 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 526.08 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to (1S,2R)-(+)-N-METHYLEPHEDRINE.
Mixtures
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Solid-Liquid Equilibria of N-Methylephedrine Enantiomers and Their Mixtures in Two Chiral Ionic Liquids
- Solid-Liquid Equilibria of N-Methylephedrine Enantiomers and Their Mixtures in Three Chiral Solvents Distinguished by Chain Length
- Joback Method
- McGowan Method
- NIST Webbook
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